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BMRB: 34088

5MWV

Solid-state NMR Structure of outer membrane protein G in lipid bilayers

Authors

Retel, J.S., Nieuwkoop, A.J., Hiller, M., Higman, V.A., Barbet-Massin, E., Stanek, J., Andreas, L.B., Franks, W.T., van Rossum, B.-J, Vinothkumar, K.R., Handel, L., de Palma, G.G., Bardiaux, B., Pintacuda, G., Emsley, L., Kuelbrandt, W., Oschkinat, H.

Assembly

Outer membrane protein G

Entity

1. Outer membrane protein G (polymer, Thiol state: not present), 281 monomers, 32907.28 Da Detail

MEERNDWHFN IGAMYEIENV EGYGEDMDGL AEPSVYFNAA NGPWRIALAY YQEGPVDYSA GKRGTWFDRP ELEVHYQFLE NDDFSFGLTG GFRNYGYHYV DEPGKDTANM QRWKIAPDWD VKLTDDLRFN GWLSMYKFAN DLNTTGYADT RVETETGLQY TFNETVALRV NYYLERGFNM DDSRNNGEFS TQEIRAYLPL TLGNHSVTPY TRIGLDRWSN WDWQDDIERE GHDFNRVGLF YGYDFQNGLS VSLEYAFEWQ DHDEGDSDKF HYAGVGVNYS F

Formula weight

32907.28 Da

Source organism

Escherichia coli K-12

Exptl. method

NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete1

Sequence coverage: 71.2 %, Completeness: 30.7 %, Completeness (bb): 46.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	30.7 % (1013 of 3304)	26.6 % (454 of 1704)	27.8 % (358 of 1288)	64.4 % (201 of 312)
Backbone	46.1 % (770 of 1670)	44.9 % (261 of 581)	38.7 % (316 of 816)	70.7 % (193 of 273)
Sidechain	16.3 % (307 of 1888)	17.2 % (193 of 1123)	14.6 % (106 of 726)	20.5 % (8 of 39)
Aromatic	5.6 % (28 of 504)	9.1 % (23 of 252)	1.7 % (4 of 242)	10.0 % (1 of 10)
Methyl	22.7 % (50 of 220)	27.3 % (30 of 110)	18.2 % (20 of 110)

1. entity 1

Show sample condition

Sample #1

Solvent system MES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer

#	Name	Isotope labeling	Concentration
1	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H	0.66 w/w
2	lipids	natural abundance	0.33 w/w
3	NaCl	natural abundance	50 mM

Sample #2

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
4	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
5	lipids	natural abundance	0.33 w/w
6	NaCl	natural abundance	50 mM

Sample #3

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
7	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
8	lipids	natural abundance	0.33 w/w
9	NaCl	natural abundance	50 mM

Sample #4

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
10	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
11	lipids	natural abundance	0.33 w/w
12	NaCl	natural abundance	50 mM

Sample #5

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
13	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
14	lipids	natural abundance	0.33 w/w
15	NaCl	natural abundance	50 mM

Sample #6

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w na lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
16	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
17	lipids	na	0.33 w/w
18	NaCl	natural abundance	50 mM

Sample #7

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
19	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
20	lipids	natural abundance	0.33 w/w
21	NaCl	natural abundance	50 mM

Sample #8

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, HEPES Buffer

#	Name	Isotope labeling	Type	Concentration
22	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H		0.66 w/w
23	NaCl	natural abundance		50 mM

Chem. Shift Complete2

Sequence coverage: 70.1 %, Completeness: 32.7 %, Completeness (bb): 46.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	32.7 % (2158 of 6608)	23.0 % (784 of 3408)	39.5 % (1018 of 2576)	57.1 % (356 of 624)
Backbone	46.7 % (1559 of 3340)	34.8 % (404 of 1162)	49.6 % (809 of 1632)	63.4 % (346 of 546)
Sidechain	22.0 % (829 of 3776)	17.0 % (381 of 2246)	30.2 % (438 of 1452)	12.8 % (10 of 78)
Aromatic	7.2 % (73 of 1008)	7.3 % (37 of 504)	7.2 % (35 of 484)	5.0 % (1 of 20)
Methyl	34.8 % (153 of 440)	28.2 % (62 of 220)	41.4 % (91 of 220)

1. entity 1

Show sample condition

Sample #1

Solvent system MES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer

#	Name	Isotope labeling	Concentration
1	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H	0.66 w/w
2	lipids	natural abundance	0.33 w/w
3	NaCl	natural abundance	50 mM

Sample #2

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
4	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
5	lipids	natural abundance	0.33 w/w
6	NaCl	natural abundance	50 mM

Sample #3

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
7	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
8	lipids	natural abundance	0.33 w/w
9	NaCl	natural abundance	50 mM

Sample #4

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
10	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
11	lipids	natural abundance	0.33 w/w
12	NaCl	natural abundance	50 mM

Sample #5

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
13	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
14	lipids	natural abundance	0.33 w/w
15	NaCl	natural abundance	50 mM

Sample #6

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w na lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
16	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
17	lipids	na	0.33 w/w
18	NaCl	natural abundance	50 mM

Sample #7

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
19	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
20	lipids	natural abundance	0.33 w/w
21	NaCl	natural abundance	50 mM

Sample #8

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 K, pH 6.8, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, HEPES Buffer

#	Name	Isotope labeling	Type	Concentration
22	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H		0.66 w/w
23	NaCl	natural abundance		50 mM

Chem. Shift Complete3

Sequence coverage: 68.0 %, Completeness: 32.5 %, Completeness (bb): 49.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	32.5 % (3223 of 9912)	22.1 % (1129 of 5112)	40.2 % (1553 of 3864)	57.8 % (541 of 936)
Backbone	49.0 % (2455 of 5010)	35.9 % (625 of 1743)	53.4 % (1307 of 2448)	63.9 % (523 of 819)
Sidechain	20.3 % (1151 of 5664)	15.0 % (505 of 3369)	28.8 % (628 of 2178)	15.4 % (18 of 117)
Aromatic	6.2 % (93 of 1512)	6.2 % (47 of 756)	6.1 % (44 of 726)	6.7 % (2 of 30)
Methyl	30.6 % (202 of 660)	26.1 % (86 of 330)	35.2 % (116 of 330)

1. entity 1

Show sample condition

Sample #1

Solvent system MES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer

#	Name	Isotope labeling	Concentration
1	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H	0.66 w/w
2	lipids	natural abundance	0.33 w/w
3	NaCl	natural abundance	50 mM

Sample #2

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
4	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
5	lipids	natural abundance	0.33 w/w
6	NaCl	natural abundance	50 mM

Sample #3

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
7	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
8	lipids	natural abundance	0.33 w/w
9	NaCl	natural abundance	50 mM

Sample #4

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
10	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
11	lipids	natural abundance	0.33 w/w
12	NaCl	natural abundance	50 mM

Sample #5

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
13	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
14	lipids	natural abundance	0.33 w/w
15	NaCl	natural abundance	50 mM

Sample #6

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w na lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
16	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
17	lipids	na	0.33 w/w
18	NaCl	natural abundance	50 mM

Sample #7

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer

#	Name	Isotope labeling	Concentration
19	Outer Membrane Protein G	[U-15N; U-1H]	0.66 w/w
20	lipids	natural abundance	0.33 w/w
21	NaCl	natural abundance	50 mM

Sample #8

Solvent system HEPES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.8, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, HEPES Buffer

#	Name	Isotope labeling	Type	Concentration
22	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H		0.66 w/w
23	NaCl	natural abundance		50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.46 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.46 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.81 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 5MWV, Strand ID: A Detail

Release date

2018-01-11

Citation

Structure of outer membrane protein G in lipid bilayers
Retel, J.S., Nieuwkoop, A.J., Hiller, M., Higman, V.A., Barbet-Massin, E., Stanek, J., Andreas, L.B., Franks, W.T., van Rossum, B.J., Vinothkumar, K.R., Handel, L., de Palma, G.G., Bardiaux, B., Pintacuda, G., Emsley, L., Kuhlbrandt, W., Oschkinat, H.
Nat. Commun. (2017), 8, 2073-2073, PubMed 29233991 , DOI 10.1038/s41467-017-02228-2 , Abstract

Related entities 1. Outer membrane protein G, : 1 : 3 : 6 : 2 entities Detail

Interaction partners 1. Outer membrane protein G, : 3 interactors Detail

More details for 3 interactors identified by 1 citations

Experiments performed 20 experiments Detail

1 3D (H)N(HH)NH RFDR 2ms

Instrument

Bruker Avance - na MHz Lyon

Sample

State isotropic, Solvent system MES Buffer, Pressure 1 atm, Temperature 280 (±20) K, pH 6.3, Details 0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer

#	Name	Isotope labeling	Concentration
1	Outer Membrane Protein G	[U-13C; U-15N; U-2H] backexchanged 1H	0.66 w/w
2	lipids	natural abundance	0.33 w/w
3	NaCl	natural abundance	50 mM

2 3D (H)NHH RFDR 2ms

Instrument

Bruker Avance - na MHz Lyon